MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00099255

Type: Neutral
Formula: C₁₂H₁₃NO₂S₂

SMILES:

s1cccc1S(=O)(=O)N(CC)c1ccccc1

InChI:

InChI=1/C12H13NO2S2/c1-2-13(11-7-4-3-5-8-11)17(14,15)12-9-6-10-16-12/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1946 kcal/mol

Physical Properties
Molecular Weight: 267.373 g/mol	logS: -3.41452	SlogP: 2.9633	Reactive groups: 0

Topological Properties
Globularity: 0.162182	Sterimol/B1: 2.19788	Sterimol/B2: 2.52287	Sterimol/B3: 5.30852
Sterimol/B4: 7.16999	Sterimol/L: 12.598

Surface and Volume Properties
Accessible surface: 437.833	Positive charged surface: 203.563	Negative charged surface: 234.27	Volume: 236.375
Hydrophobic surface: 362.077	Hydrophilic surface: 75.756

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.